butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C19H16ClN3O5S — CID 17127781

IUPACbutyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc2c1
InChIInChI=1S/C19H16ClN3O5S/c1-2-3-8-28-18(25)11-4-7-15-16(9-11)29-19(21-15)22-17(24)13-6-5-12(23(26)27)10-14(13)20/h4-7,9-10H,2-3,8H2,1H3,(H,21,22,24)
InChIKeyFXXRVVPACZDNIK-UHFFFAOYSA-N
MW433.87 g/mol
LogP5.07
Rot. Bonds7

About butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17127781) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17127781
Molecular FormulaC19H16ClN3O5S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Namebutyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc2c1
InChIInChI=1S/C19H16ClN3O5S/c1-2-3-8-28-18(25)11-4-7-15-16(9-11)29-19(21-15)22-17(24)13-6-5-12(23(26)27)10-14(13)20/h4-7,9-10H,2-3,8H2,1H3,(H,21,22,24)
InChIKeyFXXRVVPACZDNIK-UHFFFAOYSA-N
XLogP5.07
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127730
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620
2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3644007
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17127781) is butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc2c1.
What is the InChIKey of butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is FXXRVVPACZDNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c1-2-3-8-28-18(25)11-4-7-15-16(9-11)29-19(21-15)22-17(24)13-6-5-12(23(26)27)10-14(13)20/h4-7,9-10H,2-3,8H2,1H3,(H,21,22,24).
What are the key properties of butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 433.87 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).