3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

C16H13N3O3S2 — CID 16850549

IUPAC3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCSc1cccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C16H13N3O3S2/c1-2-23-12-5-3-4-10(8-12)15(20)18-16-17-13-9-11(19(21)22)6-7-14(13)24-16/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyBGMAINLRKFYEAP-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.57
Rot. Bonds5

About 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16850549) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16850549
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCSc1cccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C16H13N3O3S2/c1-2-23-12-5-3-4-10(8-12)15(20)18-16-17-13-9-11(19(21)22)6-7-14(13)24-16/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyBGMAINLRKFYEAP-UHFFFAOYSA-N
XLogP4.57
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.57
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

N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 7578937
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-benzo[e][1,3]benzothiazol-2-yl-3-ethylsulfanylbenzamide
CID 41028546
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16850445
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (CID 16850549) is 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is CCSc1cccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)c1.
What is the InChIKey of 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BGMAINLRKFYEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-2-23-12-5-3-4-10(8-12)15(20)18-16-17-13-9-11(19(21)22)6-7-14(13)24-16/h3-9H,2H2,1H3,(H,17,18,20).
What are the key properties of 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 359.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16850549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).