N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C24H18Cl2N4OS3 — CID 19315985

IUPACN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C24H18Cl2N4OS3/c25-19-10-9-15(11-20(19)26)21-13-34-24(29-21)30-22(31)14-33-18-8-4-7-17(12-18)28-23(32)27-16-5-2-1-3-6-16/h1-13H,14H2,(H2,27,28,32)(H,29,30,31)
InChIKeyZIPHVACJQNCPAG-UHFFFAOYSA-N
MW545.54 g/mol
LogP7.66
Rot. Bonds7

About N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19315985) has the molecular formula C24H18Cl2N4OS3 and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19315985
Molecular FormulaC24H18Cl2N4OS3
Molecular Weight545.54 g/mol
Exact Mass544.00
IUPAC NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C24H18Cl2N4OS3/c25-19-10-9-15(11-20(19)26)21-13-34-24(29-21)30-22(31)14-33-18-8-4-7-17(12-18)28-23(32)27-16-5-2-1-3-6-16/h1-13H,14H2,(H2,27,28,32)(H,29,30,31)
InChIKeyZIPHVACJQNCPAG-UHFFFAOYSA-N
XLogP7.66
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19316201
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19315983
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18900520
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
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 16562235
2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713032
2-(4-chlorophenyl)-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]acetamide
CID 18899372
4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18895417
N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide
CID 18899156
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900880
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19315985) is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is ZIPHVACJQNCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4OS3/c25-19-10-9-15(11-20(19)26)21-13-34-24(29-21)30-22(31)14-33-18-8-4-7-17(12-18)28-23(32)27-16-5-2-1-3-6-16/h1-13H,14H2,(H2,27,28,32)(H,29,30,31).
What are the key properties of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 545.54 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19315985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).