(5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium

C19H21ClN3OS2+ — CID 9037935

IUPAC(5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium
SMILESCc1ccc(NC(=O)Cc2nc(C[NH+](C)Cc3ccc(Cl)s3)cs2)cc1
InChIInChI=1S/C19H20ClN3OS2/c1-13-3-5-14(6-4-13)21-18(24)9-19-22-15(12-25-19)10-23(2)11-16-7-8-17(20)26-16/h3-8,12H,9-11H2,1-2H3,(H,21,24)/p+1
InChIKeyDMAIJYNLEYHFSX-UHFFFAOYSA-O
MW406.98 g/mol
LogP3.56
Rot. Bonds7

About (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium

(5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium (PubChem CID 9037935) has the molecular formula C19H21ClN3OS2+ and a molecular weight of 406.98 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium
PubChem CID9037935
Molecular FormulaC19H21ClN3OS2+
Molecular Weight406.98 g/mol
Exact Mass406.08
IUPAC Name(5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium
SMILESCc1ccc(NC(=O)Cc2nc(C[NH+](C)Cc3ccc(Cl)s3)cs2)cc1
InChIInChI=1S/C19H20ClN3OS2/c1-13-3-5-14(6-4-13)21-18(24)9-19-22-15(12-25-19)10-23(2)11-16-7-8-17(20)26-16/h3-8,12H,9-11H2,1-2H3,(H,21,24)/p+1
InChIKeyDMAIJYNLEYHFSX-UHFFFAOYSA-O
XLogP3.56
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium (CID 9037935) is (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium is Cc1ccc(NC(=O)Cc2nc(C[NH+](C)Cc3ccc(Cl)s3)cs2)cc1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium?
The InChIKey is DMAIJYNLEYHFSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN3OS2/c1-13-3-5-14(6-4-13)21-18(24)9-19-22-15(12-25-19)10-23(2)11-16-7-8-17(20)26-16/h3-8,12H,9-11H2,1-2H3,(H,21,24)/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium?
(5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium has a molecular weight of 406.98 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azanium is sourced from PubChem (CID 9037935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).