(3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one

C17H18N2O3S2 — CID 45106687

IUPAC(3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one
SMILESCC(C)N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H18N2O3S2/c1-12(2)18-10-15-16(20)17-14(8-9-23-17)19(24(15,21)22)11-13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3/b15-10-
InChIKeyCFUOEKRNXZBAJZ-GDNBJRDFSA-N
MW362.48 g/mol
LogP3.12
Rot. Bonds4

About (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one

(3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one (PubChem CID 45106687) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one
PubChem CID45106687
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name(3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one
SMILESCC(C)N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H18N2O3S2/c1-12(2)18-10-15-16(20)17-14(8-9-23-17)19(24(15,21)22)11-13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3/b15-10-
InChIKeyCFUOEKRNXZBAJZ-GDNBJRDFSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one (CID 45106687) is (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one is CC(C)N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
The InChIKey is CFUOEKRNXZBAJZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-12(2)18-10-15-16(20)17-14(8-9-23-17)19(24(15,21)22)11-13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3/b15-10-.
What are the key properties of (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one?
(3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one has a molecular weight of 362.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-2,2-dioxo-3-[(propan-2-ylamino)methylidene]thieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 45106687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).