N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide

C14H13N3O3S2 — CID 167784663

IUPACN-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc3c(s2)CSCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O3S2/c1-8-4-9(6-10(5-8)17(19)20)13(18)16-14-15-11-2-3-21-7-12(11)22-14/h4-6H,2-3,7H2,1H3,(H,15,16,18)
InChIKeyABRIBVUYULWPBK-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.40
Rot. Bonds3

About N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide

N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide (PubChem CID 167784663) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide
PubChem CID167784663
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC NameN-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc3c(s2)CSCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O3S2/c1-8-4-9(6-10(5-8)17(19)20)13(18)16-14-15-11-2-3-21-7-12(11)22-14/h4-6H,2-3,7H2,1H3,(H,15,16,18)
InChIKeyABRIBVUYULWPBK-UHFFFAOYSA-N
XLogP3.40
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.40
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

3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide
CID 166198443
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593216
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide;hydrochloride
CID 18567123
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 47429652
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
CID 43593354
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
CID 26841223
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 108725692
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide (CID 167784663) is N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)Nc2nc3c(s2)CSCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide?
The InChIKey is ABRIBVUYULWPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-8-4-9(6-10(5-8)17(19)20)13(18)16-14-15-11-2-3-21-7-12(11)22-14/h4-6H,2-3,7H2,1H3,(H,15,16,18).
What are the key properties of N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide?
N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide has a molecular weight of 335.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 167784663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).