3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide

C19H14ClN3OS3 — CID 23875932

IUPAC3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)sc(=NC(=S)NC(=O)c1sc3ccccc3c1Cl)n2C
InChIInChI=1S/C19H14ClN3OS3/c1-10-7-8-12-14(9-10)27-19(23(12)2)22-18(25)21-17(24)16-15(20)11-5-3-4-6-13(11)26-16/h3-9H,1-2H3,(H,21,24,25)
InChIKeyLVAYZXHCBABYGW-UHFFFAOYSA-N
MW432.00 g/mol
LogP5.03
Rot. Bonds1

About 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 23875932) has the molecular formula C19H14ClN3OS3 and a molecular weight of 432.00 g/mol. Its IUPAC name is 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID23875932
Molecular FormulaC19H14ClN3OS3
Molecular Weight432.00 g/mol
Exact Mass431.00
IUPAC Name3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)sc(=NC(=S)NC(=O)c1sc3ccccc3c1Cl)n2C
InChIInChI=1S/C19H14ClN3OS3/c1-10-7-8-12-14(9-10)27-19(23(12)2)22-18(25)21-17(24)16-15(20)11-5-3-4-6-13(11)26-16/h3-9H,1-2H3,(H,21,24,25)
InChIKeyLVAYZXHCBABYGW-UHFFFAOYSA-N
XLogP5.03
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 23875932) is 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide is Cc1ccc2c(c1)sc(=NC(=S)NC(=O)c1sc3ccccc3c1Cl)n2C.
What is the InChIKey of 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LVAYZXHCBABYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS3/c1-10-7-8-12-14(9-10)27-19(23(12)2)22-18(25)21-17(24)16-15(20)11-5-3-4-6-13(11)26-16/h3-9H,1-2H3,(H,21,24,25).
What are the key properties of 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 432.00 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23875932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).