2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid

C27H29Cl2N3O3S — CID 143692088

IUPAC2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)C1=C(C(C)C)N2C(=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C27H29Cl2N3O3S/c1-15(2)13-31(14-21(33)34)26(35)25-23(16(3)4)32-24(18-7-11-20(29)12-8-18)22(30-27(32)36-25)17-5-9-19(28)10-6-17/h5-12,15-16,22,24H,13-14H2,1-4H3,(H,33,34)/t22-,24+/m0/s1
InChIKeyCUIIOVYDVBVXQR-LADGPHEKSA-N
MW546.52 g/mol
LogP6.63
Rot. Bonds8

About 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid

2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 143692088) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid
PubChem CID143692088
Molecular FormulaC27H29Cl2N3O3S
Molecular Weight546.52 g/mol
Exact Mass545.13
IUPAC Name2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)C1=C(C(C)C)N2C(=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C27H29Cl2N3O3S/c1-15(2)13-31(14-21(33)34)26(35)25-23(16(3)4)32-24(18-7-11-20(29)12-8-18)22(30-27(32)36-25)17-5-9-19(28)10-6-17/h5-12,15-16,22,24H,13-14H2,1-4H3,(H,33,34)/t22-,24+/m0/s1
InChIKeyCUIIOVYDVBVXQR-LADGPHEKSA-N
XLogP6.63
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid with MolForge

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Related Compounds

(5R,6S)-5,6-bis(4-chlorophenyl)-N-methyl-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 146994586
[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71453054
(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylazetidine-2-carboxamide
CID 143692049
1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one
CID 58007479
5-(4-chlorophenyl)-3-propan-2-yl-6-[(E)-prop-1-enyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 143692153
carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate
CID 143692194
2-[(4-chlorophenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066307
(5R,6S)-N-[(2S)-1-[acetyl(methyl)amino]propan-2-yl]-5,6-bis(4-chlorophenyl)-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58007384
(5R,6S)-5,6-bis(4-chlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 68806753
5,6-bis(4-chlorophenyl)-3-phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 58006794
1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
CID 67058309
(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 143691995

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid (CID 143692088) is 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)C1=C(C(C)C)N2C(=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.
What is the InChIKey of 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is CUIIOVYDVBVXQR-LADGPHEKSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S/c1-15(2)13-31(14-21(33)34)26(35)25-23(16(3)4)32-24(18-7-11-20(29)12-8-18)22(30-27(32)36-25)17-5-9-19(28)10-6-17/h5-12,15-16,22,24H,13-14H2,1-4H3,(H,33,34)/t22-,24+/m0/s1.
What are the key properties of 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid?
2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 546.52 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 143692088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).