(Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile

C16H10N4O4S — CID 137283534

IUPAC(Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N4O4S/c17-7-9(16-19-10-3-1-2-4-13(10)25-16)14(18)8-5-11(20(23)24)15(22)12(21)6-8/h1-6,21-22H,18H2/b14-9-
InChIKeyDVVCOGBNACDDAP-ZROIWOOFSA-N
MW354.35 g/mol
LogP2.97
Rot. Bonds3

About (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile

(Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 137283534) has the molecular formula C16H10N4O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID137283534
Molecular FormulaC16H10N4O4S
Molecular Weight354.35 g/mol
Exact Mass354.04
IUPAC Name(Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N4O4S/c17-7-9(16-19-10-3-1-2-4-13(10)25-16)14(18)8-5-11(20(23)24)15(22)12(21)6-8/h1-6,21-22H,18H2/b14-9-
InChIKeyDVVCOGBNACDDAP-ZROIWOOFSA-N
XLogP2.97
TPSA146.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile (CID 137283534) is (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is DVVCOGBNACDDAP-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H10N4O4S/c17-7-9(16-19-10-3-1-2-4-13(10)25-16)14(18)8-5-11(20(23)24)15(22)12(21)6-8/h1-6,21-22H,18H2/b14-9-.
What are the key properties of (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile?
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 354.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 137283534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).