2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide

C16H11ClN4O3S — CID 108749019

IUPAC2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESO=C(NCc1csc(-c2cccnc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClN4O3S/c17-14-4-3-12(21(23)24)6-13(14)15(22)19-8-11-9-25-16(20-11)10-2-1-5-18-7-10/h1-7,9H,8H2,(H,19,22)
InChIKeyMOKHULGDAJBKLZ-UHFFFAOYSA-N
MW374.81 g/mol
LogP3.70
Rot. Bonds5

About 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide

2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 108749019) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID108749019
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESO=C(NCc1csc(-c2cccnc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClN4O3S/c17-14-4-3-12(21(23)24)6-13(14)15(22)19-8-11-9-25-16(20-11)10-2-1-5-18-7-10/h1-7,9H,8H2,(H,19,22)
InChIKeyMOKHULGDAJBKLZ-UHFFFAOYSA-N
XLogP3.70
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749012
(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108748962
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 108737623
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779975
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
2-chloro-5-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261794
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 17164666
1-(3-chlorophenyl)-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]urea
CID 108784338
4-chloro-N-[2-oxo-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylamino]ethyl]benzamide
CID 108770883
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 108749019) is 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide is O=C(NCc1csc(-c2cccnc2)n1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is MOKHULGDAJBKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c17-14-4-3-12(21(23)24)6-13(14)15(22)19-8-11-9-25-16(20-11)10-2-1-5-18-7-10/h1-7,9H,8H2,(H,19,22).
What are the key properties of 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide?
2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 374.81 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 108749019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).