(E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid

C22H18FN3O2S — CID 172755941

IUPAC(E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc2c3c(n(Cc4ccc5nsnc5c4)c12)CCCC3
InChIInChI=1S/C22H18FN3O2S/c23-15-10-14(6-8-21(27)28)22-17(11-15)16-3-1-2-4-20(16)26(22)12-13-5-7-18-19(9-13)25-29-24-18/h5-11H,1-4,12H2,(H,27,28)/b8-6+
InChIKeyLAHNVSFATARYPM-SOFGYWHQSA-N
MW407.47 g/mol
LogP4.81
Rot. Bonds4

About (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid

(E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid (PubChem CID 172755941) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid
PubChem CID172755941
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name(E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc2c3c(n(Cc4ccc5nsnc5c4)c12)CCCC3
InChIInChI=1S/C22H18FN3O2S/c23-15-10-14(6-8-21(27)28)22-17(11-15)16-3-1-2-4-20(16)26(22)12-13-5-7-18-19(9-13)25-29-24-18/h5-11H,1-4,12H2,(H,27,28)/b8-6+
InChIKeyLAHNVSFATARYPM-SOFGYWHQSA-N
XLogP4.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid (CID 172755941) is (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)cc2c3c(n(Cc4ccc5nsnc5c4)c12)CCCC3.
What is the InChIKey of (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid?
The InChIKey is LAHNVSFATARYPM-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-15-10-14(6-8-21(27)28)22-17(11-15)16-3-1-2-4-20(16)26(22)12-13-5-7-18-19(9-13)25-29-24-18/h5-11H,1-4,12H2,(H,27,28)/b8-6+.
What are the key properties of (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid?
(E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 172755941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).