N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide

C14H14F3N3O3S — CID 46230357

IUPACN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide
SMILESCn1/c(=N/NC(=O)C2CCOC2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H14F3N3O3S/c1-20-10-3-2-9(23-14(15,16)17)6-11(10)24-13(20)19-18-12(21)8-4-5-22-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,18,21)/b19-13-
InChIKeyYUASPMQDYCNGSR-UYRXBGFRSA-N
MW361.35 g/mol
LogP2.11
Rot. Bonds3

About N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide

N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide (PubChem CID 46230357) has the molecular formula C14H14F3N3O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide
PubChem CID46230357
Molecular FormulaC14H14F3N3O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide
SMILESCn1/c(=N/NC(=O)C2CCOC2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H14F3N3O3S/c1-20-10-3-2-9(23-14(15,16)17)6-11(10)24-13(20)19-18-12(21)8-4-5-22-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,18,21)/b19-13-
InChIKeyYUASPMQDYCNGSR-UYRXBGFRSA-N
XLogP2.11
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide?
The IUPAC name of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide (CID 46230357) is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide.
What is the SMILES notation for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide?
The canonical SMILES for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide is Cn1/c(=N/NC(=O)C2CCOC2)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide?
The InChIKey is YUASPMQDYCNGSR-UYRXBGFRSA-N. The full InChI is InChI=1S/C14H14F3N3O3S/c1-20-10-3-2-9(23-14(15,16)17)6-11(10)24-13(20)19-18-12(21)8-4-5-22-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,18,21)/b19-13-.
What are the key properties of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide?
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide has a molecular weight of 361.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]oxolane-3-carboxamide is sourced from PubChem (CID 46230357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).