N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C30H22Cl2N4O2S3 — CID 18900880

IUPACN-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESO=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C30H22Cl2N4O2S3/c31-21-13-12-18(14-22(21)32)23-16-40-29(34-23)35-28(37)17-39-20-7-5-6-19(15-20)33-30(38)36-24-8-1-3-10-26(24)41-27-11-4-2-9-25(27)36/h1-16,24,26H,17H2,(H,33,38)(H,34,35,37)
InChIKeyJGJDAHDDGCOYRS-UHFFFAOYSA-N
MW637.64 g/mol
LogP8.86
Rot. Bonds6

About N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18900880) has the molecular formula C30H22Cl2N4O2S3 and a molecular weight of 637.64 g/mol. Its IUPAC name is N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18900880
Molecular FormulaC30H22Cl2N4O2S3
Molecular Weight637.64 g/mol
Exact Mass636.03
IUPAC NameN-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESO=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C30H22Cl2N4O2S3/c31-21-13-12-18(14-22(21)32)23-16-40-29(34-23)35-28(37)17-39-20-7-5-6-19(15-20)33-30(38)36-24-8-1-3-10-26(24)41-27-11-4-2-9-25(27)36/h1-16,24,26H,17H2,(H,33,38)(H,34,35,37)
InChIKeyJGJDAHDDGCOYRS-UHFFFAOYSA-N
XLogP8.86
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908512
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908554
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19315985
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900864
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908491
N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900869
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18900520
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19316201
2-(3-acetamidophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 18899012
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302521
2-(4-chlorophenyl)-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]acetamide
CID 18899372

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18900880) is N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is O=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is JGJDAHDDGCOYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N4O2S3/c31-21-13-12-18(14-22(21)32)23-16-40-29(34-23)35-28(37)17-39-20-7-5-6-19(15-20)33-30(38)36-24-8-1-3-10-26(24)41-27-11-4-2-9-25(27)36/h1-16,24,26H,17H2,(H,33,38)(H,34,35,37).
What are the key properties of N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 637.64 g/mol, XLogP of 8.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18900880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).