(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile

C18H13N3O4S2 — CID 2224318

IUPAC(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H13N3O4S2/c1-24-15-8-11(14(21(22)23)9-16(15)25-2)7-12(10-19)26-18-20-13-5-3-4-6-17(13)27-18/h3-9H,1-2H3/b12-7+
InChIKeyMLTBQQKLDQOMMS-KPKJPENVSA-N
MW399.45 g/mol
LogP4.88
Rot. Bonds6

About (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile (PubChem CID 2224318) has the molecular formula C18H13N3O4S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile
PubChem CID2224318
Molecular FormulaC18H13N3O4S2
Molecular Weight399.45 g/mol
Exact Mass399.03
IUPAC Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H13N3O4S2/c1-24-15-8-11(14(21(22)23)9-16(15)25-2)7-12(10-19)26-18-20-13-5-3-4-6-17(13)27-18/h3-9H,1-2H3/b12-7+
InChIKeyMLTBQQKLDQOMMS-KPKJPENVSA-N
XLogP4.88
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4040162
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126388557
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 4988699
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6305106
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile (CID 2224318) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile?
The InChIKey is MLTBQQKLDQOMMS-KPKJPENVSA-N. The full InChI is InChI=1S/C18H13N3O4S2/c1-24-15-8-11(14(21(22)23)9-16(15)25-2)7-12(10-19)26-18-20-13-5-3-4-6-17(13)27-18/h3-9H,1-2H3/b12-7+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile has a molecular weight of 399.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2224318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).