(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C18H21N3OS2 — CID 24577673

IUPAC(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1nnc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)s1
InChIInChI=1S/C18H21N3OS2/c1-11(23-17-20-19-12(2)24-17)15(22)10-16-18(3,4)13-8-6-7-9-14(13)21(16)5/h6-11H,1-5H3/b16-10-
InChIKeyVGHGHEQPEGBIDP-YBEGLDIGSA-N
MW359.52 g/mol
LogP4.21
Rot. Bonds4

About (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 24577673) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID24577673
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1nnc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)s1
InChIInChI=1S/C18H21N3OS2/c1-11(23-17-20-19-12(2)24-17)15(22)10-16-18(3,4)13-8-6-7-9-14(13)21(16)5/h6-11H,1-5H3/b16-10-
InChIKeyVGHGHEQPEGBIDP-YBEGLDIGSA-N
XLogP4.21
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The IUPAC name of (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 24577673) is (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.
What is the SMILES notation for (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The canonical SMILES for (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is Cc1nnc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)s1.
What is the InChIKey of (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is VGHGHEQPEGBIDP-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-11(23-17-20-19-12(2)24-17)15(22)10-16-18(3,4)13-8-6-7-9-14(13)21(16)5/h6-11H,1-5H3/b16-10-.
What are the key properties of (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 359.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 24577673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).