(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

C17H15N3O3S2 — CID 40612519

IUPAC(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)/C=C/c1ccc([N+](=O)[O-])s1)n2C
InChIInChI=1S/C17H15N3O3S2/c1-10-8-11(2)16-13(9-10)25-17(19(16)3)18-14(21)6-4-12-5-7-15(24-12)20(22)23/h4-9H,1-3H3/b6-4+,18-17-
InChIKeyFIAMXNALUYYFLP-VMLBBTAASA-N
MW373.46 g/mol
LogP3.97
Rot. Bonds3

About (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 40612519) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
PubChem CID40612519
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)/C=C/c1ccc([N+](=O)[O-])s1)n2C
InChIInChI=1S/C17H15N3O3S2/c1-10-8-11(2)16-13(9-10)25-17(19(16)3)18-14(21)6-4-12-5-7-15(24-12)20(22)23/h4-9H,1-3H3/b6-4+,18-17-
InChIKeyFIAMXNALUYYFLP-VMLBBTAASA-N
XLogP3.97
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 74728951
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40885674
ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204474
(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43943581
3-(5-nitrothiophen-2-yl)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4107430
2-methyl-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4145691
ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927798
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 3505818
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7152940
ethyl 2-[6-ethoxy-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927835
(Z)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40903143
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5044001

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (CID 40612519) is (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is Cc1cc(C)c2c(c1)s/c(=N\C(=O)/C=C/c1ccc([N+](=O)[O-])s1)n2C.
What is the InChIKey of (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is FIAMXNALUYYFLP-VMLBBTAASA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-10-8-11(2)16-13(9-10)25-17(19(16)3)18-14(21)6-4-12-5-7-15(24-12)20(22)23/h4-9H,1-3H3/b6-4+,18-17-.
What are the key properties of (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 373.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 40612519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).