(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate

C17H12ClN3O4S — CID 168581210

IUPAC(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H12ClN3O4S/c18-17-20-10-13(26-17)9-19-15-4-2-1-3-14(15)16(22)25-12-7-5-11(6-8-12)21(23)24/h1-8,10,19H,9H2
InChIKeySRUCZSKQFADGBC-UHFFFAOYSA-N
MW389.82 g/mol
LogP4.54
Rot. Bonds6

About (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate

(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate (PubChem CID 168581210) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
PubChem CID168581210
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H12ClN3O4S/c18-17-20-10-13(26-17)9-19-15-4-2-1-3-14(15)16(22)25-12-7-5-11(6-8-12)21(23)24/h1-8,10,19H,9H2
InChIKeySRUCZSKQFADGBC-UHFFFAOYSA-N
XLogP4.54
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate
CID 168541495
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
CID 168579966
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
CID 168580254
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
(4-nitrophenyl) 2-bromobenzoate
CID 532492
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid
CID 168580618

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The IUPAC name of (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate (CID 168581210) is (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The canonical SMILES for (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1NCc1cnc(Cl)s1.
What is the InChIKey of (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The InChIKey is SRUCZSKQFADGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c18-17-20-10-13(26-17)9-19-15-4-2-1-3-14(15)16(22)25-12-7-5-11(6-8-12)21(23)24/h1-8,10,19H,9H2.
What are the key properties of (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate has a molecular weight of 389.82 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 168581210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).