6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole

C18H16ClN3S3 — CID 123214967

IUPAC6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole
SMILESC=C1C(=C2Sc3cc(Cl)ccc3N2C)SC(=Cc2nccs2)N1CC
InChIInChI=1S/C18H16ClN3S3/c1-4-22-11(2)17(25-16(22)10-15-20-7-8-23-15)18-21(3)13-6-5-12(19)9-14(13)24-18/h5-10H,2,4H2,1,3H3
InChIKeyTZCYERKDLNOLOT-UHFFFAOYSA-N
MW406.00 g/mol
LogP6.09
Rot. Bonds2

About 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole

6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole (PubChem CID 123214967) has the molecular formula C18H16ClN3S3 and a molecular weight of 406.00 g/mol. Its IUPAC name is 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole
PubChem CID123214967
Molecular FormulaC18H16ClN3S3
Molecular Weight406.00 g/mol
Exact Mass405.02
IUPAC Name6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole
SMILESC=C1C(=C2Sc3cc(Cl)ccc3N2C)SC(=Cc2nccs2)N1CC
InChIInChI=1S/C18H16ClN3S3/c1-4-22-11(2)17(25-16(22)10-15-20-7-8-23-15)18-21(3)13-6-5-12(19)9-14(13)24-18/h5-10H,2,4H2,1,3H3
InChIKeyTZCYERKDLNOLOT-UHFFFAOYSA-N
XLogP6.09
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.00
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole (CID 123214967) is 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole is C=C1C(=C2Sc3cc(Cl)ccc3N2C)SC(=Cc2nccs2)N1CC.
What is the InChIKey of 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is TZCYERKDLNOLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3S3/c1-4-22-11(2)17(25-16(22)10-15-20-7-8-23-15)18-21(3)13-6-5-12(19)9-14(13)24-18/h5-10H,2,4H2,1,3H3.
What are the key properties of 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole?
6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 406.00 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-ethyl-4-methylidene-2-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 123214967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).