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

C17H9Cl2N3O3S — CID 40885730

IUPACN-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H9Cl2N3O3S/c1-2-7-21-15-13(19)8-11(18)9-14(15)26-17(21)20-16(23)10-3-5-12(6-4-10)22(24)25/h1,3-6,8-9H,7H2/b20-17-
InChIKeyLUEJBMSDSQIVJT-JZJYNLBNSA-N
MW406.25 g/mol
LogP4.29
Rot. Bonds3

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

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (PubChem CID 40885730) has the molecular formula C17H9Cl2N3O3S and a molecular weight of 406.25 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
PubChem CID40885730
Molecular FormulaC17H9Cl2N3O3S
Molecular Weight406.25 g/mol
Exact Mass404.97
IUPAC NameN-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H9Cl2N3O3S/c1-2-7-21-15-13(19)8-11(18)9-14(15)26-17(21)20-16(23)10-3-5-12(6-4-10)22(24)25/h1,3-6,8-9H,7H2/b20-17-
InChIKeyLUEJBMSDSQIVJT-JZJYNLBNSA-N
XLogP4.29
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.29
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-methylbenzamide
CID 40885698
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946147
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151273
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 43946130
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 43946233
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43946489
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43946118

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The IUPAC name of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (CID 40885730) is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.
What is the SMILES notation for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The canonical SMILES for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])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-nitrobenzamide?
The InChIKey is LUEJBMSDSQIVJT-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H9Cl2N3O3S/c1-2-7-21-15-13(19)8-11(18)9-14(15)26-17(21)20-16(23)10-3-5-12(6-4-10)22(24)25/h1,3-6,8-9H,7H2/b20-17-.
What are the key properties of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide has a molecular weight of 406.25 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-nitrobenzamide is sourced from PubChem (CID 40885730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).