2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C22H16ClN3O5S — CID 11465553

IUPAC2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc3ccc([N+](=O)[O-])cc3s2)cc1OC
InChIInChI=1S/C22H16ClN3O5S/c1-30-18-10-8-13(11-19(18)31-2)25(21(27)15-5-3-4-6-16(15)23)22-24-17-9-7-14(26(28)29)12-20(17)32-22/h3-12H,1-2H3
InChIKeyXYJZDHDXKAFFAR-UHFFFAOYSA-N
MW469.91 g/mol
LogP5.85
Rot. Bonds6

About 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 11465553) has the molecular formula C22H16ClN3O5S and a molecular weight of 469.91 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID11465553
Molecular FormulaC22H16ClN3O5S
Molecular Weight469.91 g/mol
Exact Mass469.05
IUPAC Name2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc3ccc([N+](=O)[O-])cc3s2)cc1OC
InChIInChI=1S/C22H16ClN3O5S/c1-30-18-10-8-13(11-19(18)31-2)25(21(27)15-5-3-4-6-16(15)23)22-24-17-9-7-14(26(28)29)12-20(17)32-22/h3-12H,1-2H3
InChIKeyXYJZDHDXKAFFAR-UHFFFAOYSA-N
XLogP5.85
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.91
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide
CID 87765021
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-methoxyphenyl)benzamide
CID 11280885
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(3,4-diethoxyphenyl)benzamide
CID 11419624
5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986531
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-6-nitro-1,3-benzothiazol-2-amine
CID 56575776
N-(1,3-benzothiazol-2-yl)-N-(3,4-dimethoxyphenyl)-2,4-bis(trifluoromethyl)benzamide
CID 11364492
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 4787357
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943412
N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate
CID 69287922
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 11465553) is 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is COc1ccc(N(C(=O)c2ccccc2Cl)c2nc3ccc([N+](=O)[O-])cc3s2)cc1OC.
What is the InChIKey of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XYJZDHDXKAFFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5S/c1-30-18-10-8-13(11-19(18)31-2)25(21(27)15-5-3-4-6-16(15)23)22-24-17-9-7-14(26(28)29)12-20(17)32-22/h3-12H,1-2H3.
What are the key properties of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 469.91 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 11465553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).