[4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone

C15H16ClN3O3S2 — CID 42585970

IUPAC[4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Cl)cc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S
InChIInChI=1S/C15H16ClN3O3S2/c1-21-11-3-2-9(16)8-10(11)19-13(17)12(24-15(19)23)14(20)18-4-6-22-7-5-18/h2-3,8H,4-7,17H2,1H3
InChIKeyIAKMBIPWXBIDNQ-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.98
Rot. Bonds3

About [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone

[4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 42585970) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
PubChem CID42585970
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC Name[4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Cl)cc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S
InChIInChI=1S/C15H16ClN3O3S2/c1-21-11-3-2-9(16)8-10(11)19-13(17)12(24-15(19)23)14(20)18-4-6-22-7-5-18/h2-3,8H,4-7,17H2,1H3
InChIKeyIAKMBIPWXBIDNQ-UHFFFAOYSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (CID 42585970) is [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is COc1ccc(Cl)cc1-n1c(N)c(C(=O)N2CCOCC2)sc1=S.
What is the InChIKey of [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is IAKMBIPWXBIDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c1-21-11-3-2-9(16)8-10(11)19-13(17)12(24-15(19)23)14(20)18-4-6-22-7-5-18/h2-3,8H,4-7,17H2,1H3.
What are the key properties of [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
[4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 385.90 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42585970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).