(2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide

C42H37N5O5S2 — CID 159023838

IUPAC(2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide
SMILESC[C@@]1(C(=O)Nc2nccs2)Cc2ccc(C(=O)O)cc2[C@@H]1c1ccccc1.C[C@@]1(C(=O)Nc2nccs2)Cc2ccc(C(N)=O)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H19N3O2S.C21H18N2O3S/c1-21(19(26)24-20-23-9-10-27-20)12-15-8-7-14(18(22)25)11-16(15)17(21)13-5-3-2-4-6-13;1-21(19(26)23-20-22-9-10-27-20)12-15-8-7-14(18(24)25)11-16(15)17(21)13-5-3-2-4-6-13/h2-11,17H,12H2,1H3,(H2,22,25)(H,23,24,26);2-11,17H,12H2,1H3,(H,24,25)(H,22,23,26)/t2*17-,21+/m00/s1
InChIKeyJUAUJPBKLIURRO-XLKUURNXSA-N
MW755.92 g/mol
LogP7.75
Rot. Bonds8

About (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide

(2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide (PubChem CID 159023838) has the molecular formula C42H37N5O5S2 and a molecular weight of 755.92 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide
PubChem CID159023838
Molecular FormulaC42H37N5O5S2
Molecular Weight755.92 g/mol
Exact Mass755.22
IUPAC Name(2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide
SMILESC[C@@]1(C(=O)Nc2nccs2)Cc2ccc(C(=O)O)cc2[C@@H]1c1ccccc1.C[C@@]1(C(=O)Nc2nccs2)Cc2ccc(C(N)=O)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H19N3O2S.C21H18N2O3S/c1-21(19(26)24-20-23-9-10-27-20)12-15-8-7-14(18(22)25)11-16(15)17(21)13-5-3-2-4-6-13;1-21(19(26)23-20-22-9-10-27-20)12-15-8-7-14(18(24)25)11-16(15)17(21)13-5-3-2-4-6-13/h2-11,17H,12H2,1H3,(H2,22,25)(H,23,24,26);2-11,17H,12H2,1H3,(H,24,25)(H,22,23,26)/t2*17-,21+/m00/s1
InChIKeyJUAUJPBKLIURRO-XLKUURNXSA-N
XLogP7.75
TPSA164.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.92
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide with MolForge

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Related Compounds

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(1,3-thiazol-2-yl)-1-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide
CID 157933533
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[(5-methylthiazol-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71593485
5-[[2-[(4-Tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylbenzoic acid
CID 20635286
(2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid
CID 57847446
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[methyl(1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67776734
2-Methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid
CID 76581959
4-[5a,5b,8,8,11a-Pentamethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 78125130
4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxo-2-(thiazol-2-ylamino)acetamido)-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
CID 86676574
1-N-(2,2-dimethylpropyl)-4-N-(1,3-thiazol-2-yl)benzene-1,4-dicarboxamide;4-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 87845280
4-[(1R,5aS,7aR,11aR,11bS,13aR,13bR)-5a,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 118297547
4-[5a,5b,8,8,11a-Pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123206319
4-[5a-Ethyl-5b,8,8,11a-tetramethyl-3a-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123446601

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide?
The IUPAC name of (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide (CID 159023838) is (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide?
The canonical SMILES for (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide is C[C@@]1(C(=O)Nc2nccs2)Cc2ccc(C(=O)O)cc2[C@@H]1c1ccccc1.C[C@@]1(C(=O)Nc2nccs2)Cc2ccc(C(N)=O)cc2[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide?
The InChIKey is JUAUJPBKLIURRO-XLKUURNXSA-N. The full InChI is InChI=1S/C21H19N3O2S.C21H18N2O3S/c1-21(19(26)24-20-23-9-10-27-20)12-15-8-7-14(18(22)25)11-16(15)17(21)13-5-3-2-4-6-13;1-21(19(26)23-20-22-9-10-27-20)12-15-8-7-14(18(24)25)11-16(15)17(21)13-5-3-2-4-6-13/h2-11,17H,12H2,1H3,(H2,22,25)(H,23,24,26);2-11,17H,12H2,1H3,(H,24,25)(H,22,23,26)/t2*17-,21+/m00/s1.
What are the key properties of (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide?
(2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide has a molecular weight of 755.92 g/mol, XLogP of 7.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid;(2R,3S)-2-methyl-3-phenyl-2-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2,5-dicarboxamide is sourced from PubChem (CID 159023838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).