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

C19H15N3O3S2 — CID 74728951

IUPACN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2cc(C)cc(C)c21
InChIInChI=1S/C19H15N3O3S2/c1-4-9-21-18-13(3)10-12(2)11-15(18)27-19(21)20-16(23)7-5-14-6-8-17(26-14)22(24)25/h1,5-8,10-11H,9H2,2-3H3/b7-5?,20-19-
InChIKeySJDUXCLBERNKAI-QOHQZYBDSA-N
MW397.48 g/mol
LogP4.06
Rot. Bonds4

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

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 74728951) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID74728951
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2cc(C)cc(C)c21
InChIInChI=1S/C19H15N3O3S2/c1-4-9-21-18-13(3)10-12(2)11-15(18)27-19(21)20-16(23)7-5-14-6-8-17(26-14)22(24)25/h1,5-8,10-11H,9H2,2-3H3/b7-5?,20-19-
InChIKeySJDUXCLBERNKAI-QOHQZYBDSA-N
XLogP4.06
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 40612519
3-(5-nitrothiophen-2-yl)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4107430
(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
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152831
(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43943581
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 2151338
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
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
(Z)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43942476
ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927798

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 74728951) is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide is C#CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2cc(C)cc(C)c21.
What is the InChIKey of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is SJDUXCLBERNKAI-QOHQZYBDSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-4-9-21-18-13(3)10-12(2)11-15(18)27-19(21)20-16(23)7-5-14-6-8-17(26-14)22(24)25/h1,5-8,10-11H,9H2,2-3H3/b7-5?,20-19-.
What are the key properties of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 397.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 74728951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).