N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide

C18H12Cl2N2OS — CID 40885698

IUPACN-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H12Cl2N2OS/c1-3-8-22-16-14(20)9-13(19)10-15(16)24-18(22)21-17(23)12-6-4-11(2)5-7-12/h1,4-7,9-10H,8H2,2H3/b21-18-
InChIKeyHTQMJFMKOFUNJQ-UZYVYHOESA-N
MW375.28 g/mol
LogP4.69
Rot. Bonds2

About N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide (PubChem CID 40885698) has the molecular formula C18H12Cl2N2OS and a molecular weight of 375.28 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide.

Molecular Properties

Compound NameN-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
PubChem CID40885698
Molecular FormulaC18H12Cl2N2OS
Molecular Weight375.28 g/mol
Exact Mass374.00
IUPAC NameN-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H12Cl2N2OS/c1-3-8-22-16-14(20)9-13(19)10-15(16)24-18(22)21-17(23)12-6-4-11(2)5-7-12/h1,4-7,9-10H,8H2,2H3/b21-18-
InChIKeyHTQMJFMKOFUNJQ-UZYVYHOESA-N
XLogP4.69
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 40885730
4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946147
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 43946130
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 43946233
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43946489
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43946118
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethylbenzamide
CID 43944704

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
The IUPAC name of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide (CID 40885698) is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide.
What is the SMILES notation for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
The canonical SMILES for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
The InChIKey is HTQMJFMKOFUNJQ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H12Cl2N2OS/c1-3-8-22-16-14(20)9-13(19)10-15(16)24-18(22)21-17(23)12-6-4-11(2)5-7-12/h1,4-7,9-10H,8H2,2H3/b21-18-.
What are the key properties of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide has a molecular weight of 375.28 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide is sourced from PubChem (CID 40885698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).