N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide

C20H18ClN3O6S — CID 24575757

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H18ClN3O6S/c1-28-15-9-14(16(24(26)27)18(30-3)17(15)29-2)19(25)23-20-22-10-13(31-20)8-11-4-6-12(21)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,22,23,25)
InChIKeySZCBINWPYLXPQH-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.57
Rot. Bonds8

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 24575757) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID24575757
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H18ClN3O6S/c1-28-15-9-14(16(24(26)27)18(30-3)17(15)29-2)19(25)23-20-22-10-13(31-20)8-11-4-6-12(21)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,22,23,25)
InChIKeySZCBINWPYLXPQH-UHFFFAOYSA-N
XLogP4.57
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414055
4-(2-amino-2-oxoethoxy)-3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 24590815
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2,3,4-trimethoxybenzamide
CID 52559723
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 42027870
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2,3,4-trimethoxybenzamide
CID 112766840
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 30685113
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 46535722
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 46536911
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylbenzamide
CID 18209053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 24564496

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 24575757) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is SZCBINWPYLXPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c1-28-15-9-14(16(24(26)27)18(30-3)17(15)29-2)19(25)23-20-22-10-13(31-20)8-11-4-6-12(21)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,22,23,25).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 463.90 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 24575757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).