CID 177417934

C29H23Cl2N5O2S — CID 177417934

IUPAC—
SMILESCc1[nH]nc2nc3c(cc12)C(=O)[C@]1(CC3)[C@@H](c2ccc(Cl)cc2Cl)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H23Cl2N5O2S/c1-14-17-11-18-21(32-26(17)35-34-14)8-9-28(25(18)37)24(16-7-6-15(30)10-20(16)31)23-12-39-13-36(23)29(28)19-4-2-3-5-22(19)33-27(29)38/h2-7,10-11,23-24H,8-9,12-13H2,1H3,(H,33,38)(H,32,34,35)/t23?,24-,28-,29-/m0/s1
InChIKeyIPVZEPCCZVGOCT-MYMZMHOMSA-N
MW576.51 g/mol
LogP5.71
Rot. Bonds1

About CID 177417934

CID 177417934 (PubChem CID 177417934) has the molecular formula C29H23Cl2N5O2S and a molecular weight of 576.51 g/mol.

Molecular Properties

Compound NameCID 177417934
PubChem CID177417934
Molecular FormulaC29H23Cl2N5O2S
Molecular Weight576.51 g/mol
Exact Mass575.09
IUPAC Name—
SMILESCc1[nH]nc2nc3c(cc12)C(=O)[C@]1(CC3)[C@@H](c2ccc(Cl)cc2Cl)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H23Cl2N5O2S/c1-14-17-11-18-21(32-26(17)35-34-14)8-9-28(25(18)37)24(16-7-6-15(30)10-20(16)31)23-12-39-13-36(23)29(28)19-4-2-3-5-22(19)33-27(29)38/h2-7,10-11,23-24H,8-9,12-13H2,1H3,(H,33,38)(H,32,34,35)/t23?,24-,28-,29-/m0/s1
InChIKeyIPVZEPCCZVGOCT-MYMZMHOMSA-N
XLogP5.71
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Spiro[5.3']-5'-chlorooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(2-methylphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906638
(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
CID 52946162
(5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
CID 52942762
Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50905994
CID 46228349
CID 46228349
CID 57399331
CID 57399331
CID 46228328
CID 46228328
Spiro[5.3']-5'-nitrooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(4-flurophenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906852
CID 46228362
CID 46228362
Spiro[5.3']-5'-nitrooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(4-methoxyphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906851
CID 71836603
CID 71836603
CID 46228386
CID 46228386

Frequently Asked Questions

What is the IUPAC name of CID 177417934?
The IUPAC name of CID 177417934 (CID 177417934) is not available.
What is the SMILES notation for CID 177417934?
The canonical SMILES for CID 177417934 is Cc1[nH]nc2nc3c(cc12)C(=O)[C@]1(CC3)[C@@H](c2ccc(Cl)cc2Cl)C2CSCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 177417934?
The InChIKey is IPVZEPCCZVGOCT-MYMZMHOMSA-N. The full InChI is InChI=1S/C29H23Cl2N5O2S/c1-14-17-11-18-21(32-26(17)35-34-14)8-9-28(25(18)37)24(16-7-6-15(30)10-20(16)31)23-12-39-13-36(23)29(28)19-4-2-3-5-22(19)33-27(29)38/h2-7,10-11,23-24H,8-9,12-13H2,1H3,(H,33,38)(H,32,34,35)/t23?,24-,28-,29-/m0/s1.
What are the key properties of CID 177417934?
CID 177417934 has a molecular weight of 576.51 g/mol, XLogP of 5.71, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177417934 is sourced from PubChem (CID 177417934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).