(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid

C14H14N4O5S2 — CID 67770030

IUPAC(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)O)s1
InChIInChI=1S/C14H14N4O5S2/c1-5-15-16-13(25-5)24-4-7-2-6-3-17(14(22)23)10-8(6)18(11(10)19)9(7)12(20)21/h6,8,10H,2-4H2,1H3,(H,20,21)(H,22,23)/t6-,8-,10+/m1/s1
InChIKeyPDIHYVICUBHYNO-YNEQXMIYSA-N
MW382.42 g/mol
LogP0.87
Rot. Bonds4

About (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid

(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid (PubChem CID 67770030) has the molecular formula C14H14N4O5S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
PubChem CID67770030
Molecular FormulaC14H14N4O5S2
Molecular Weight382.42 g/mol
Exact Mass382.04
IUPAC Name(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)O)s1
InChIInChI=1S/C14H14N4O5S2/c1-5-15-16-13(25-5)24-4-7-2-6-3-17(14(22)23)10-8(6)18(11(10)19)9(7)12(20)21/h6,8,10H,2-4H2,1H3,(H,20,21)(H,22,23)/t6-,8-,10+/m1/s1
InChIKeyPDIHYVICUBHYNO-YNEQXMIYSA-N
XLogP0.87
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
The IUPAC name of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid (CID 67770030) is (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid.
What is the SMILES notation for (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
The canonical SMILES for (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)O)s1.
What is the InChIKey of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
The InChIKey is PDIHYVICUBHYNO-YNEQXMIYSA-N. The full InChI is InChI=1S/C14H14N4O5S2/c1-5-15-16-13(25-5)24-4-7-2-6-3-17(14(22)23)10-8(6)18(11(10)19)9(7)12(20)21/h6,8,10H,2-4H2,1H3,(H,20,21)(H,22,23)/t6-,8-,10+/m1/s1.
What are the key properties of (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid?
(3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid is sourced from PubChem (CID 67770030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).