(Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C23H18N4O4S — CID 18572599

IUPAC(Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C23H18N4O4S/c1-31-19-9-10-21-20(13-19)25-23(32-21)26(15-17-3-2-12-24-14-17)22(28)11-6-16-4-7-18(8-5-16)27(29)30/h2-14H,15H2,1H3/b11-6-
InChIKeyGDULEIDKXNJAEF-WDZFZDKYSA-N
MW446.49 g/mol
LogP4.85
Rot. Bonds7

About (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 18572599) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID18572599
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name(Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C23H18N4O4S/c1-31-19-9-10-21-20(13-19)25-23(32-21)26(15-17-3-2-12-24-14-17)22(28)11-6-16-4-7-18(8-5-16)27(29)30/h2-14H,15H2,1H3/b11-6-
InChIKeyGDULEIDKXNJAEF-WDZFZDKYSA-N
XLogP4.85
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 18572599) is (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is GDULEIDKXNJAEF-WDZFZDKYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-31-19-9-10-21-20(13-19)25-23(32-21)26(15-17-3-2-12-24-14-17)22(28)11-6-16-4-7-18(8-5-16)27(29)30/h2-14H,15H2,1H3/b11-6-.
What are the key properties of (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18572599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).