(Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide

C21H16N4OS2 — CID 67010601

IUPAC(Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCC(C)N(C(=O)/C(C#N)=C\c1ccc(C#N)cc1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C21H16N4OS2/c1-13(2)25(17-7-8-18-19(10-17)28-21(27)24-18)20(26)16(12-23)9-14-3-5-15(11-22)6-4-14/h3-10,13H,1-2H3,(H,24,27)/b16-9-
InChIKeyNGDBLHPOBHPBBA-SXGWCWSVSA-N
MW404.52 g/mol
LogP5.18
Rot. Bonds4

About (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide

(Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 67010601) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID67010601
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name(Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCC(C)N(C(=O)/C(C#N)=C\c1ccc(C#N)cc1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C21H16N4OS2/c1-13(2)25(17-7-8-18-19(10-17)28-21(27)24-18)20(26)16(12-23)9-14-3-5-15(11-22)6-4-14/h3-10,13H,1-2H3,(H,24,27)/b16-9-
InChIKeyNGDBLHPOBHPBBA-SXGWCWSVSA-N
XLogP5.18
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide (CID 67010601) is (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide is CC(C)N(C(=O)/C(C#N)=C\c1ccc(C#N)cc1)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is NGDBLHPOBHPBBA-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-13(2)25(17-7-8-18-19(10-17)28-21(27)24-18)20(26)16(12-23)9-14-3-5-15(11-22)6-4-14/h3-10,13H,1-2H3,(H,24,27)/b16-9-.
What are the key properties of (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
(Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 404.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-cyanophenyl)-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 67010601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).