N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

C17H10ClN3O3S — CID 2151273

IUPACN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cccc(Cl)c21
InChIInChI=1S/C17H10ClN3O3S/c1-2-9-20-15-13(18)7-4-8-14(15)25-17(20)19-16(22)11-5-3-6-12(10-11)21(23)24/h1,3-8,10H,9H2/b19-17-
InChIKeyJCGOINRLLSGYPV-ZPHPHTNESA-N
MW371.81 g/mol
LogP3.64
Rot. Bonds3

About N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 2151273) has the molecular formula C17H10ClN3O3S and a molecular weight of 371.81 g/mol. Its IUPAC name is N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID2151273
Molecular FormulaC17H10ClN3O3S
Molecular Weight371.81 g/mol
Exact Mass371.01
IUPAC NameN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cccc(Cl)c21
InChIInChI=1S/C17H10ClN3O3S/c1-2-9-20-15-13(18)7-4-8-14(15)25-17(20)19-16(22)11-5-3-6-12(10-11)21(23)24/h1,3-8,10H,9H2/b19-17-
InChIKeyJCGOINRLLSGYPV-ZPHPHTNESA-N
XLogP3.64
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 3400504
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852020
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 2151273) is N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is C#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is JCGOINRLLSGYPV-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H10ClN3O3S/c1-2-9-20-15-13(18)7-4-8-14(15)25-17(20)19-16(22)11-5-3-6-12(10-11)21(23)24/h1,3-8,10H,9H2/b19-17-.
What are the key properties of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 371.81 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 2151273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).