4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide

C18H16ClN3OS2 — CID 42585329

IUPAC4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C18H16ClN3OS2/c1-11-2-4-12(5-3-11)10-21-17(23)15-16(20)22(18(24)25-15)14-8-6-13(19)7-9-14/h2-9H,10,20H2,1H3,(H,21,23)
InChIKeyLWAPNXGYZXUISY-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.74
Rot. Bonds4

About 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 42585329) has the molecular formula C18H16ClN3OS2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID42585329
Molecular FormulaC18H16ClN3OS2
Molecular Weight389.93 g/mol
Exact Mass389.04
IUPAC Name4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C18H16ClN3OS2/c1-11-2-4-12(5-3-11)10-21-17(23)15-16(20)22(18(24)25-15)14-8-6-13(19)7-9-14/h2-9H,10,20H2,1H3,(H,21,23)
InChIKeyLWAPNXGYZXUISY-UHFFFAOYSA-N
XLogP4.74
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl diethylcarbamodithioate
CID 1616439
5-(4-methylphenyl)-3-phenyl-2-thioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 3121403
1-(4-Chlorophenyl)-3-({1-[(4-methylphenyl)methyl]pyrrolidin-3-YL}methyl)urea
CID 16014682
5-Thiazolecarboxamide, 2,3-dihydro-4-amino-N-phenyl-3-(phenylmethyl)-2-thioxo-, hydrate
CID 3049450
5-(4-Chloroanilino)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
CID 3722964
1-(4-Chlorophenyl)-3-([4-[(dimethylamino)methyl]phenyl]methyl)urea
CID 9114889
4-Thiazolidinone, 3-(((4-chlorophenyl)amino)methyl)-5-(3-phenyl-2-propenylidene)-2-thioxo-
CID 6448362
4-Thiazolidinone, 3-((4-(4-chlorophenyl)-1-piperazinyl)methyl)-5-(3-phenyl-2-propenylidene)-2-thioxo-
CID 6448371
1H-Pyrazole-1-carbothioamide, 2-((3-(4-chlorophenyl)-4-oxo-2-thioxo-5-thiazolidinylidene)methyl)-2,3-dihydro-5-methyl-N-(2-methylphenyl)-3-oxo-
CID 13436899
1H-Pyrazole-1-carbothioamide, 2-((3-(4-chlorophenyl)-4-oxo-2-thioxo-5-thiazolidinylidene)methyl)-2,3-dihydro-5-methyl-N-(4-methylphenyl)-3-oxo-
CID 13436900
4-amino-N-cyclohexyl-3-(4-methylphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 890723
(5Z)-3-{[(4-chlorophenyl)amino]methyl}-5-[(2E)-3-phenylprop-2-en-1-ylidene]-1,3-thiazolidine-2,4-dione
CID 2252012

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 42585329) is 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2N)cc1.
What is the InChIKey of 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is LWAPNXGYZXUISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS2/c1-11-2-4-12(5-3-11)10-21-17(23)15-16(20)22(18(24)25-15)14-8-6-13(19)7-9-14/h2-9H,10,20H2,1H3,(H,21,23).
What are the key properties of 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 389.93 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42585329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).