[4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate

C16H10ClNO2S2 — CID 11121587

IUPAC[4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate
SMILESO=C(On1c(-c2ccc(Cl)cc2)csc1=S)c1ccccc1
InChIInChI=1S/C16H10ClNO2S2/c17-13-8-6-11(7-9-13)14-10-22-16(21)18(14)20-15(19)12-4-2-1-3-5-12/h1-10H
InChIKeyRUOWAGBLNZLMHO-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.87
Rot. Bonds3

About [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate

[4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate (PubChem CID 11121587) has the molecular formula C16H10ClNO2S2 and a molecular weight of 347.85 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate
PubChem CID11121587
Molecular FormulaC16H10ClNO2S2
Molecular Weight347.85 g/mol
Exact Mass346.98
IUPAC Name[4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate
SMILESO=C(On1c(-c2ccc(Cl)cc2)csc1=S)c1ccccc1
InChIInChI=1S/C16H10ClNO2S2/c17-13-8-6-11(7-9-13)14-10-22-16(21)18(14)20-15(19)12-4-2-1-3-5-12/h1-10H
InChIKeyRUOWAGBLNZLMHO-UHFFFAOYSA-N
XLogP4.87
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-phenyl-2-sulfanylidene-1,3-thiazol-3-yl) formate
CID 23299323
4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione
CID 15835364
N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide
CID 1498089
2-[3-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 10661360
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
N-[(E)-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]acetamide
CID 21178765
[2-(4-chlorophenyl)imino-4-phenyl-1,3-thiazol-3-yl]-thiophen-2-ylmethanone
CID 4657490
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
[4-[(4-chlorophenyl)carbamoylamino]phenyl] benzoate
CID 155294828
chlorobenzene;2-oxo-2-phenylethanethial
CID 160849489
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate?
The IUPAC name of [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate (CID 11121587) is [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate.
What is the SMILES notation for [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate?
The canonical SMILES for [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate is O=C(On1c(-c2ccc(Cl)cc2)csc1=S)c1ccccc1.
What is the InChIKey of [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate?
The InChIKey is RUOWAGBLNZLMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2S2/c17-13-8-6-11(7-9-13)14-10-22-16(21)18(14)20-15(19)12-4-2-1-3-5-12/h1-10H.
What are the key properties of [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate?
[4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate has a molecular weight of 347.85 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate is sourced from PubChem (CID 11121587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).