(6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole

C21H21N3S2 — CID 143291363

IUPAC(6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole
SMILESC(=C1\CCc2nc(-c3ccc(-c4csnn4)cc3)sc2CC1)\C1CCC1
InChIInChI=1S/C21H21N3S2/c1-2-14(3-1)12-15-4-10-18-20(11-5-15)26-21(22-18)17-8-6-16(7-9-17)19-13-25-24-23-19/h6-9,12-14H,1-5,10-11H2/b15-12+
InChIKeyAJAFDBVXKWQRAD-NTCAYCPXSA-N
MW379.55 g/mol
LogP5.93
Rot. Bonds3

About (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole

(6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole (PubChem CID 143291363) has the molecular formula C21H21N3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name(6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole
PubChem CID143291363
Molecular FormulaC21H21N3S2
Molecular Weight379.55 g/mol
Exact Mass379.12
IUPAC Name(6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole
SMILESC(=C1\CCc2nc(-c3ccc(-c4csnn4)cc3)sc2CC1)\C1CCC1
InChIInChI=1S/C21H21N3S2/c1-2-14(3-1)12-15-4-10-18-20(11-5-15)26-21(22-18)17-8-6-16(7-9-17)19-13-25-24-23-19/h6-9,12-14H,1-5,10-11H2/b15-12+
InChIKeyAJAFDBVXKWQRAD-NTCAYCPXSA-N
XLogP5.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole?
The IUPAC name of (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole (CID 143291363) is (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole.
What is the SMILES notation for (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole?
The canonical SMILES for (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole is C(=C1\CCc2nc(-c3ccc(-c4csnn4)cc3)sc2CC1)\C1CCC1.
What is the InChIKey of (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole?
The InChIKey is AJAFDBVXKWQRAD-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H21N3S2/c1-2-14(3-1)12-15-4-10-18-20(11-5-15)26-21(22-18)17-8-6-16(7-9-17)19-13-25-24-23-19/h6-9,12-14H,1-5,10-11H2/b15-12+.
What are the key properties of (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole?
(6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole has a molecular weight of 379.55 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(cyclobutylmethylidene)-2-[4-(thiadiazol-4-yl)phenyl]-4,5,7,8-tetrahydrocyclohepta[d][1,3]thiazole is sourced from PubChem (CID 143291363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).