2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide

C17H12ClN3S2 — CID 6809595

IUPAC2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
SMILESCc1c(Cl)cccc1NC(=S)C(C#N)=C1Nc2ccccc2S1
InChIInChI=1S/C17H12ClN3S2/c1-10-12(18)5-4-7-13(10)20-16(22)11(9-19)17-21-14-6-2-3-8-15(14)23-17/h2-8,21H,1H3,(H,20,22)
InChIKeyQWOGNPBEMFQPQM-UHFFFAOYSA-N
MW357.89 g/mol
LogP5.34
Rot. Bonds2

About 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide

2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide (PubChem CID 6809595) has the molecular formula C17H12ClN3S2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide.

Molecular Properties

Compound Name2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
PubChem CID6809595
Molecular FormulaC17H12ClN3S2
Molecular Weight357.89 g/mol
Exact Mass357.02
IUPAC Name2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
SMILESCc1c(Cl)cccc1NC(=S)C(C#N)=C1Nc2ccccc2S1
InChIInChI=1S/C17H12ClN3S2/c1-10-12(18)5-4-7-13(10)20-16(22)11(9-19)17-21-14-6-2-3-8-15(14)23-17/h2-8,21H,1H3,(H,20,22)
InChIKeyQWOGNPBEMFQPQM-UHFFFAOYSA-N
XLogP5.34
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.89
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
CID 6098146
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
methyl N-(3-chloro-2-methylphenyl)carbamodithioate
CID 12754788
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
N-(3-chloro-2-methylphenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901161
N-(10H-phenothiazin-1-yl)-10H-phenothiazin-1-amine
CID 156694386

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide?
The IUPAC name of 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide (CID 6809595) is 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide.
What is the SMILES notation for 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide?
The canonical SMILES for 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide is Cc1c(Cl)cccc1NC(=S)C(C#N)=C1Nc2ccccc2S1.
What is the InChIKey of 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide?
The InChIKey is QWOGNPBEMFQPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S2/c1-10-12(18)5-4-7-13(10)20-16(22)11(9-19)17-21-14-6-2-3-8-15(14)23-17/h2-8,21H,1H3,(H,20,22).
What are the key properties of 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide?
2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide has a molecular weight of 357.89 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide is sourced from PubChem (CID 6809595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).