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

C17H15N3O3S2 — CID 16850741

IUPAC3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCSc1cccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)c1
InChIInChI=1S/C17H15N3O3S2/c1-3-24-13-6-4-5-11(9-13)16(21)18-17-19(2)14-10-12(20(22)23)7-8-15(14)25-17/h4-10H,3H2,1-2H3/b18-17-
InChIKeyOJAQCOUHTKZERR-ZCXUNETKSA-N
MW373.46 g/mol
LogP4.00
Rot. Bonds4

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

3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16850741) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16850741
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCSc1cccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)c1
InChIInChI=1S/C17H15N3O3S2/c1-3-24-13-6-4-5-11(9-13)16(21)18-17-19(2)14-10-12(20(22)23)7-8-15(14)25-17/h4-10H,3H2,1-2H3/b18-17-
InChIKeyOJAQCOUHTKZERR-ZCXUNETKSA-N
XLogP4.00
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
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-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852020
3-ethylsulfanyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004977
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
CID 16851308
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 16850685
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 16850754

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 16850741) is 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is CCSc1cccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)c1.
What is the InChIKey of 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is OJAQCOUHTKZERR-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-3-24-13-6-4-5-11(9-13)16(21)18-17-19(2)14-10-12(20(22)23)7-8-15(14)25-17/h4-10H,3H2,1-2H3/b18-17-.
What are the key properties of 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 373.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16850741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).