N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H16Cl2N4O2S3 — CID 19644250

IUPACN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C21H16Cl2N4O2S3/c22-10-5-6-11(13(23)7-10)14-8-30-20(24-14)25-16(28)9-31-21-26-18(29)17-12-3-1-2-4-15(12)32-19(17)27-21/h5-8H,1-4,9H2,(H,24,25,28)(H,26,27,29)
InChIKeyZKALBHMGISSYDW-UHFFFAOYSA-N
MW523.49 g/mol
LogP6.02
Rot. Bonds5

About N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 19644250) has the molecular formula C21H16Cl2N4O2S3 and a molecular weight of 523.49 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID19644250
Molecular FormulaC21H16Cl2N4O2S3
Molecular Weight523.49 g/mol
Exact Mass521.98
IUPAC NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C21H16Cl2N4O2S3/c22-10-5-6-11(13(23)7-10)14-8-30-20(24-14)25-16(28)9-31-21-26-18(29)17-12-3-1-2-4-15(12)32-19(17)27-21/h5-8H,1-4,9H2,(H,24,25,28)(H,26,27,29)
InChIKeyZKALBHMGISSYDW-UHFFFAOYSA-N
XLogP6.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 166179025
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3217054
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 40781334
N-cyclopropyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3672134
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644273
N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3566503
2-(3-chlorophenyl)sulfanyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 5152633
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 26012226
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 24568661
N-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
methyl 5-ethyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644271

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 19644250) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZKALBHMGISSYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S3/c22-10-5-6-11(13(23)7-10)14-8-30-20(24-14)25-16(28)9-31-21-26-18(29)17-12-3-1-2-4-15(12)32-19(17)27-21/h5-8H,1-4,9H2,(H,24,25,28)(H,26,27,29).
What are the key properties of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 523.49 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19644250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).