2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

C16H17N3O4S — CID 25476125

IUPAC2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C16H17N3O4S/c1-23-13-8-7-10(19(21)22)9-11(13)15(20)18-16-17-12-5-3-2-4-6-14(12)24-16/h7-9H,2-6H2,1H3,(H,17,18,20)
InChIKeyJNRGTVJAMWPOAV-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.58
Rot. Bonds4

About 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (PubChem CID 25476125) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
PubChem CID25476125
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C16H17N3O4S/c1-23-13-8-7-10(19(21)22)9-11(13)15(20)18-16-17-12-5-3-2-4-6-14(12)24-16/h7-9H,2-6H2,1H3,(H,17,18,20)
InChIKeyJNRGTVJAMWPOAV-UHFFFAOYSA-N
XLogP3.58
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.58
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-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
4-amino-5-chloro-2-methoxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 119700477
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
2-methoxy-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370129
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5187669
5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16547963
2-bromo-5-methoxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25466331
2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 1179187
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (CID 25476125) is 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is COc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The InChIKey is JNRGTVJAMWPOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-23-13-8-7-10(19(21)22)9-11(13)15(20)18-16-17-12-5-3-2-4-6-14(12)24-16/h7-9H,2-6H2,1H3,(H,17,18,20).
What are the key properties of 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide has a molecular weight of 347.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is sourced from PubChem (CID 25476125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).