(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C15H16BrN3O4S — CID 19202986

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOCc1nnc(NC(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)s1
InChIInChI=1S/C15H16BrN3O4S/c1-21-8-13-18-19-15(24-13)17-12(20)5-4-9-6-10(16)14(23-3)11(7-9)22-2/h4-7H,8H2,1-3H3,(H,17,19,20)/b5-4+
InChIKeyBWARPRSGOCBUEY-SNAWJCMRSA-N
MW414.28 g/mol
LogP3.12
Rot. Bonds7

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 19202986) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID19202986
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOCc1nnc(NC(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)s1
InChIInChI=1S/C15H16BrN3O4S/c1-21-8-13-18-19-15(24-13)17-12(20)5-4-9-6-10(16)14(23-3)11(7-9)22-2/h4-7H,8H2,1-3H3,(H,17,19,20)/b5-4+
InChIKeyBWARPRSGOCBUEY-SNAWJCMRSA-N
XLogP3.12
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4069905
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19197438
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 890740
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19176990
3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3682793
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3457731
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16800684
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1293985
3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3596123
(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4534960

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 19202986) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COCc1nnc(NC(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)s1.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is BWARPRSGOCBUEY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c1-21-8-13-18-19-15(24-13)17-12(20)5-4-9-6-10(16)14(23-3)11(7-9)22-2/h4-7H,8H2,1-3H3,(H,17,19,20)/b5-4+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 414.28 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19202986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).